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Information card for entry 2311101
Preview
| Coordinates | 2311101.cif |
|---|---|
| Structure factors | 2311101.hkl |
| Original IUCr paper | HTML |
| Formula | C3 H7 N O2 |
|---|---|
| Calculated formula | C3 H7 N O2 |
| SMILES | O=C([O-])[C@@H]([NH3+])C |
| Title of publication | A combined model of electron density and lattice dynamics refined against elastic diffraction data. Thermodynamic properties of crystalline <small>L</small>-alanine |
| Authors of publication | Sovago, Ioana; Hoser, Anna A.; Madsen, Anders Ø. |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 32 - 44 |
| a | 5.9534 ± 0.0005 Å |
| b | 12.2772 ± 0.001 Å |
| c | 5.7882 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 423.07 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0253 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0622 |
| Weighted residual factors for all reflections included in the refinement | 0.0633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247887 (current) | 2020-02-05 | cif/ Updating files of 2311101, 2311102, 2311103, 2311104, 2311105, 2311106 Original log message: Adding full bibliography for 2311101--2311106.cif. |
2311101.cif 2311101.hkl |
| 245372 | 2019-12-19 | cif/ hkl/ Adding structures of 2311101, 2311102, 2311103, 2311104, 2311105, 2311106 via cif-deposit CGI script. |
2311101.cif 2311101.hkl |
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Users of the data should acknowledge the original authors of the
structural data.